STRUCTURAL DEPENDENCE OF THE SINGLET-TRIPLET GAP IN DOUBLY BRIDGED COPPER DIMERS - A VARIATIONAL CI CALCULATION

Authors
CASTELL O MIRALLES J CABALLOL R
Citation
O. Castell et al., STRUCTURAL DEPENDENCE OF THE SINGLET-TRIPLET GAP IN DOUBLY BRIDGED COPPER DIMERS - A VARIATIONAL CI CALCULATION, Chemical physics, 179(3), 1994, pp. 377-384
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
179
Issue
3
Year of publication
1994
Pages
377 - 384
Database
ISI
SICI code
0301-0104(1994)179:3<377:SDOTSG>2.0.ZU;2-J
Abstract
The structural dependence of the singlet-triplet splitting in doubly b ridged copper (II) dimers is evaluated by means of a variational CI pr ocedure based on the theory of effective Hamiltonians which includes a ll the differential second order contributions. The influence of out-o f-plane distortions - in twisted, folded and bifolded geometries - has been studied in [Cu2Cl6](2-) and [Cu2Br6](2-) anions. The in-plane di stortion of the bridge angle has also been analyzed in the model compo unds[Cu(NH3)(2)OH](2+)(2) and [CuCl2OH](2-)(2) . The sign and the magn itude of the gap are in agreement with experimental trends.